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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4F2 (orthodifluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N
MP2/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6962 |
-0.5339 |
|
-0.5339 |
0.6962 |
-0.0000 |
| C2 |
0.0000 |
-0.6962 |
-0.5339 |
|
-0.5339 |
-0.6962 |
0.0000 |
| C3 |
0.0000 |
-1.4011 |
0.6634 |
|
0.6634 |
-1.4011 |
0.0000 |
| C4 |
0.0000 |
-0.6994 |
1.8710 |
|
1.8710 |
-0.6994 |
0.0000 |
| C5 |
0.0000 |
0.6994 |
1.8710 |
|
1.8710 |
0.6994 |
-0.0000 |
| C6 |
0.0000 |
1.4011 |
0.6634 |
|
0.6634 |
1.4011 |
-0.0000 |
| F7 |
0.0000 |
1.3574 |
-1.7153 |
|
-1.7153 |
1.3574 |
-0.0000 |
| F8 |
0.0000 |
-1.3574 |
-1.7153 |
|
-1.7153 |
-1.3574 |
0.0000 |
| H9 |
0.0000 |
-2.4818 |
0.6299 |
|
0.6299 |
-2.4818 |
0.0000 |
| H10 |
0.0000 |
-1.2451 |
2.8043 |
|
2.8043 |
-1.2451 |
0.0000 |
| H11 |
0.0000 |
1.2451 |
2.8043 |
|
2.8043 |
1.2451 |
-0.0000 |
| H12 |
0.0000 |
2.4818 |
0.6299 |
|
0.6299 |
2.4818 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3924 |
2.4150 |
2.7805 |
2.4050 |
1.3895 |
1.3538 |
2.3691 |
3.3844 |
3.8617 |
3.3831 |
2.1314 |
| C2 |
1.3924 |
|
1.3895 |
2.4050 |
2.7805 |
2.4150 |
2.3691 |
1.3538 |
2.1314 |
3.3831 |
3.8617 |
3.3844 |
| C3 |
2.4150 |
1.3895 |
|
1.3967 |
2.4229 |
2.8022 |
3.6425 |
2.3791 |
1.0812 |
2.1466 |
3.4038 |
3.8831 |
| C4 |
2.7805 |
2.4050 |
1.3967 |
|
1.3988 |
2.4229 |
4.1342 |
3.6461 |
2.1720 |
1.0811 |
2.1569 |
3.4148 |
| C5 |
2.4050 |
2.7805 |
2.4229 |
1.3988 |
|
1.3967 |
3.6461 |
4.1342 |
3.4148 |
2.1569 |
1.0811 |
2.1720 |
| C6 |
1.3895 |
2.4150 |
2.8022 |
2.4229 |
1.3967 |
| 2.3791 |
3.6425 |
3.8831 |
3.4038 |
2.1466 |
1.0812 |
| F7 |
1.3538 |
2.3691 |
3.6425 |
4.1342 |
3.6461 |
2.3791 |
| 2.7148 |
4.4988 |
5.2153 |
4.5210 |
2.6008 |
| F8 |
2.3691 |
1.3538 |
2.3791 |
3.6461 |
4.1342 |
3.6425 |
2.7148 |
| 2.6008 |
4.5210 |
5.2153 |
4.4988 |
| H9 |
3.3844 |
2.1314 |
1.0812 |
2.1720 |
3.4148 |
3.8831 |
4.4988 |
2.6008 |
| 2.5015 |
4.3149 |
4.9637 |
| H10 |
3.8617 |
3.3831 |
2.1466 |
1.0811 |
2.1569 |
3.4038 |
5.2153 |
4.5210 |
2.5015 |
| 2.4902 |
4.3149 |
| H11 |
3.3831 |
3.8617 |
3.4038 |
2.1569 |
1.0811 |
2.1466 |
4.5210 |
5.2153 |
4.3149 |
2.4902 |
| 2.5015 |
| H12 |
2.1314 |
3.3844 |
3.8831 |
3.4148 |
2.1720 |
1.0812 |
2.6008 |
4.4988 |
4.9637 |
4.3149 |
2.5015 |
|
Maximum atom distance is 5.2153Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.486 |
|
C1 |
C2 |
F8 |
119.237 |
|
C1 |
C6 |
C5 |
119.353 |
|
C2 |
C1 |
C6 |
120.486 |
|
C2 |
C1 |
F7 |
119.237 |
|
C2 |
C3 |
C4 |
119.353 |
|
C3 |
C2 |
F8 |
120.277 |
|
C3 |
C4 |
C5 |
120.160 |
|
C4 |
C5 |
C6 |
120.160 |
|
C6 |
C1 |
F7 |
120.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.709 |
|
C2 |
C3 |
H9 |
118.709 |
|
C3 |
C4 |
H10 |
119.525 |
|
C4 |
C3 |
H9 |
121.938 |
|
C4 |
C5 |
H11 |
120.314 |
|
C5 |
C4 |
H10 |
120.314 |
|
C5 |
C6 |
H12 |
121.938 |
|
C6 |
C5 |
H11 |
119.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.